T67
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| N2 | C6 | sing | 1.35Å | 1.34Å | |
| C6 | O1 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C10 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| N4 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C8 | C14 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 110.9° | 111.0° |
| C1 | N1 | C5 | 110.7° | 111.0° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H2 | 109.5° | 109.4° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C2 | C3 | 110.6° | 109.3° |
| C2 | N1 | C5 | 110.2° | 111.3° |
| N1 | C2 | H5 | 109.2° | 109.5° |
| N1 | C2 | H4 | 109.2° | 109.5° |
| C2 | C3 | N2 | 109.2° | 108.5° |
| C3 | C2 | H5 | 109.2° | 109.5° |
| C3 | C2 | H4 | 109.2° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.6° |
| C2 | C3 | H6 | 109.5° | 109.6° |
| C3 | N2 | C4 | 111.7° | 118.3° |
| C3 | N2 | C6 | 124.9° | 120.9° |
| N2 | C3 | H7 | 109.6° | 109.6° |
| N2 | C3 | H6 | 109.6° | 109.6° |
| N2 | C4 | C5 | 109.3° | 108.5° |
| C4 | N2 | C6 | 123.3° | 120.9° |
| N2 | C4 | H9 | 109.5° | 109.6° |
| N2 | C4 | H8 | 109.5° | 109.8° |
| C4 | C5 | N1 | 111.1° | 109.3° |
| C5 | C4 | H9 | 109.5° | 109.6° |
| C5 | C4 | H8 | 109.5° | 109.6° |
| C4 | C5 | H11 | 109.1° | 109.5° |
| C4 | C5 | H10 | 109.1° | 109.5° |
| N2 | C6 | O1 | 121.9° | 120.0° |
| N2 | C6 | C7 | 117.8° | 120.0° |
| O1 | C6 | C7 | 120.3° | 120.0° |
| C6 | C7 | C8 | 109.2° | 109.5° |
| C6 | C7 | H13 | 109.5° | 109.5° |
| C6 | C7 | H12 | 109.5° | 109.5° |
| C7 | C8 | C9 | 126.9° | 126.6° |
| C7 | C8 | C14 | 126.3° | 126.6° |
| C8 | C7 | H13 | 109.5° | 109.4° |
| C8 | C7 | H12 | 109.5° | 109.4° |
| C8 | C9 | N3 | 109.9° | 109.9° |
| C9 | C8 | C14 | 106.7° | 106.9° |
| C8 | C9 | H14 | 125.0° | 125.1° |
| C9 | N3 | C10 | 108.9° | 110.0° |
| C9 | N3 | H15 | 125.5° | 125.0° |
| N3 | C9 | H14 | 125.0° | 125.0° |
| N3 | C10 | N4 | 126.8° | 133.2° |
| N3 | C10 | C14 | 108.1° | 107.0° |
| C10 | N3 | H15 | 125.6° | 125.0° |
| C10 | N4 | C11 | 115.0° | 121.7° |
| N4 | C10 | C14 | 125.1° | 119.8° |
| N4 | C11 | C12 | 124.8° | 121.6° |
| N4 | C11 | H16 | 117.6° | 119.2° |
| C11 | C12 | C13 | 119.3° | 119.4° |
| C12 | C11 | H16 | 117.6° | 119.2° |
| C11 | C12 | H17 | 120.4° | 120.2° |
| C12 | C13 | C14 | 118.0° | 118.0° |
| C12 | C13 | H18 | 121.0° | 121.0° |
| C13 | C12 | H17 | 120.3° | 120.3° |
| C13 | C14 | C8 | 135.8° | 134.3° |
| C13 | C14 | C10 | 117.7° | 119.5° |
| C14 | C13 | H18 | 121.0° | 121.0° |
| N1 | C5 | H11 | 109.1° | 109.5° |
| N1 | C5 | H10 | 109.1° | 109.5° |
| C8 | C14 | C10 | 106.4° | 106.2° |
| H9 | C4 | H8 | 109.5° | 109.7° |
| H11 | C5 | H10 | 109.4° | 109.5° |
| H13 | C7 | H12 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C5 | 123.0° | 124.2° |
| C1 | N1 | C2 | C3 | 179.3° | 172.7° |
| C1 | N1 | C5 | C4 | 179.8° | 172.7° |
| C1 | N1 | C5 | H11 | 60.0° | 52.7° |
| C1 | N1 | C5 | H10 | 59.5° | 67.3° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H5 | 60.6° | 67.3° |
| C1 | N1 | C2 | H4 | 59.1° | 52.8° |
| N1 | C2 | C3 | H5 | 120.1° | 120.0° |
| N1 | C2 | C3 | H4 | 120.2° | 120.0° |
| N1 | C2 | C3 | N2 | 58.1° | 53.8° |
| C2 | N1 | C5 | C4 | 57.2° | 63.1° |
| C2 | N1 | C5 | H11 | 63.1° | 176.9° |
| C2 | N1 | C5 | H10 | 177.4° | 56.9° |
| C2 | N1 | C1 | H1 | 180.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 180.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | H5 | H4 | 119.5° | 120.1° |
| N1 | C2 | C3 | H7 | 178.1° | 173.5° |
| N1 | C2 | C3 | H6 | 61.8° | 65.9° |
| C2 | C3 | N2 | H7 | 119.9° | 119.7° |
| C2 | C3 | N2 | H6 | 119.9° | 119.7° |
| C2 | C3 | N2 | C4 | 58.9° | 51.2° |
| C2 | C3 | N2 | C6 | 116.5° | 128.8° |
| C3 | C2 | N1 | C5 | 57.8° | 63.1° |
| C3 | C2 | H5 | H4 | 119.5° | 120.0° |
| C2 | C3 | H7 | H6 | 120.1° | 120.5° |
| C3 | N2 | C4 | C6 | 175.5° | 180.0° |
| C3 | N2 | C4 | C5 | 58.1° | 51.2° |
| C3 | N2 | C6 | O1 | 176.6° | 0.0° |
| C3 | N2 | C6 | C7 | 2.1° | 180.0° |
| C3 | N2 | C4 | H9 | 178.1° | 68.4° |
| C3 | N2 | C4 | H8 | 61.9° | 171.0° |
| N2 | C3 | C2 | H5 | 62.0° | 66.2° |
| N2 | C3 | C2 | H4 | 178.3° | 173.8° |
| N2 | C3 | H7 | H6 | 120.2° | 120.5° |
| N2 | C4 | C5 | H9 | 120.0° | 119.7° |
| N2 | C4 | C5 | H8 | 120.0° | 119.9° |
| C4 | N2 | C6 | O1 | 1.7° | 180.0° |
| C4 | N2 | C6 | C7 | 177.0° | 0.0° |
| N2 | C4 | C5 | N1 | 56.7° | 53.8° |
| N2 | C4 | H9 | H8 | 120.1° | 120.7° |
| N2 | C4 | C5 | H11 | 63.5° | 173.8° |
| N2 | C4 | C5 | H10 | 177.0° | 66.1° |
| C4 | N2 | C3 | H7 | 178.8° | 170.9° |
| C4 | N2 | C3 | H6 | 61.1° | 68.5° |
| C5 | C4 | N2 | C6 | 117.4° | 128.8° |
| C4 | C5 | N1 | H11 | 120.3° | 120.0° |
| C4 | C5 | N1 | H10 | 120.3° | 120.0° |
| C5 | C4 | H9 | H8 | 120.1° | 120.3° |
| C4 | C5 | H11 | H10 | 119.3° | 120.1° |
| N2 | C6 | O1 | C7 | 178.6° | 180.0° |
| N2 | C6 | C7 | C8 | 174.7° | 180.0° |
| C6 | N2 | C4 | H9 | 2.6° | 111.6° |
| C6 | N2 | C4 | H8 | 122.6° | 9.1° |
| N2 | C6 | C7 | H13 | 65.4° | 60.0° |
| N2 | C6 | C7 | H12 | 54.7° | 60.0° |
| C6 | N2 | C3 | H7 | 3.4° | 9.1° |
| C6 | N2 | C3 | H6 | 123.5° | 111.5° |
| O1 | C6 | C7 | C8 | 6.6° | 0.0° |
| O1 | C6 | C7 | H13 | 113.3° | 119.9° |
| O1 | C6 | C7 | H12 | 126.6° | 120.0° |
| C6 | C7 | C8 | H13 | 120.0° | 120.0° |
| C6 | C7 | C8 | H12 | 120.0° | 120.0° |
| C6 | C7 | C8 | C9 | 104.8° | 95.0° |
| C6 | C7 | C8 | C14 | 72.9° | 84.4° |
| C6 | C7 | H13 | H12 | 120.1° | 120.1° |
| C7 | C8 | C9 | C14 | 178.1° | 179.5° |
| C7 | C8 | C9 | N3 | 178.4° | 180.0° |
| C7 | C8 | C14 | C13 | 1.2° | 0.5° |
| C7 | C8 | C14 | C10 | 178.8° | 179.9° |
| C8 | C7 | H13 | H12 | 120.1° | 120.0° |
| C7 | C8 | C9 | H14 | 1.6° | 0.4° |
| C8 | C9 | N3 | H14 | 180.0° | 179.6° |
| C8 | C9 | N3 | C10 | 0.2° | 0.5° |
| C9 | C8 | C14 | C13 | 179.3° | 180.0° |
| C9 | C8 | C14 | C10 | 0.7° | 0.3° |
| C8 | C9 | N3 | H15 | 179.8° | 179.8° |
| C9 | C8 | C7 | H13 | 15.2° | 145.0° |
| C9 | C8 | C7 | H12 | 135.2° | 25.0° |
| C9 | N3 | C10 | H15 | 180.0° | 179.7° |
| C9 | N3 | C10 | N4 | 179.5° | 179.7° |
| N3 | C9 | C8 | C14 | 0.3° | 0.5° |
| C9 | N3 | C10 | C14 | 0.6° | 0.2° |
| N3 | C10 | N4 | C14 | 178.7° | 180.0° |
| N3 | C10 | N4 | C11 | 179.6° | 180.0° |
| N3 | C10 | C14 | C13 | 179.2° | 179.8° |
| N3 | C10 | C14 | C8 | 0.8° | 0.1° |
| C10 | N3 | C9 | H14 | 179.8° | 180.0° |
| C10 | N4 | C11 | C12 | 0.7° | 0.0° |
| N4 | C10 | C14 | C13 | 0.2° | 0.2° |
| N4 | C10 | C14 | C8 | 179.7° | 180.0° |
| N4 | C10 | N3 | H15 | 0.5° | 0.1° |
| C10 | N4 | C11 | H16 | 179.3° | 179.8° |
| N4 | C11 | C12 | H16 | 180.0° | 179.9° |
| N4 | C11 | C12 | C13 | 0.0° | 0.1° |
| C11 | N4 | C10 | C14 | 0.8° | 0.0° |
| N4 | C11 | C12 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | H17 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.3° |
| C11 | C12 | C13 | H18 | 179.4° | 179.7° |
| C12 | C13 | C14 | H18 | 180.0° | 180.0° |
| C12 | C13 | C14 | C8 | 179.5° | 180.0° |
| C12 | C13 | C14 | C10 | 0.5° | 0.3° |
| C13 | C12 | C11 | H16 | 180.0° | 180.0° |
| C13 | C14 | C8 | C10 | 180.0° | 179.7° |
| C14 | C13 | C12 | H17 | 179.4° | 179.7° |
| N1 | C5 | C4 | H9 | 176.7° | 65.9° |
| N1 | C5 | C4 | H8 | 63.3° | 173.7° |
| N1 | C5 | H11 | H10 | 119.2° | 120.0° |
| C5 | N1 | C1 | H1 | 57.3° | 64.3° |
| C5 | N1 | C1 | H2 | 177.4° | 55.7° |
| C5 | N1 | C1 | H3 | 62.7° | 175.7° |
| C5 | N1 | C2 | H5 | 62.4° | 56.9° |
| C5 | N1 | C2 | H4 | 177.9° | 177.0° |
| C14 | C8 | C7 | H13 | 167.1° | 35.6° |
| C14 | C8 | C7 | H12 | 47.1° | 155.6° |
| C8 | C14 | C13 | H18 | 0.5° | 0.0° |
| C14 | C8 | C9 | H14 | 179.7° | 179.9° |
| C14 | C10 | N3 | H15 | 179.4° | 179.9° |
| C10 | C14 | C13 | H18 | 179.5° | 179.6° |
| H15 | N3 | C9 | H14 | 0.2° | 0.3° |
| H9 | C4 | C5 | H11 | 56.5° | 54.1° |
| H9 | C4 | C5 | H10 | 63.0° | 174.2° |
| H8 | C4 | C5 | H11 | 176.5° | 66.4° |
| H8 | C4 | C5 | H10 | 57.0° | 53.8° |
| H18 | C13 | C12 | H17 | 0.6° | 0.3° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H16 | C11 | C12 | H17 | 0.0° | 0.0° |
| H5 | C2 | C3 | H7 | 57.9° | 53.5° |
| H5 | C2 | C3 | H6 | 178.0° | 174.1° |
| H4 | C2 | C3 | H7 | 61.7° | 66.5° |
| H4 | C2 | C3 | H6 | 58.4° | 54.1° |
